(2S,5R,6R)-6-[[2-[[(3,4-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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![(2S,5R,6R)-6-[[2-[[(3,4-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/ba7081fee0bf4dfe9e0fa8de4c3b782f.png "(2S,5R,6R)-6-[[2-[[(3,4-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid")
(2S,5R,6R)-6-[[2-[[(3,4-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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CAS No:
81819-61-6
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Formula:
C27H30N4O9S
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Chemical Name:
(2S,5R,6R)-6-[[2-[[(3,4-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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Synonyms:
6-(2-(3-(3,4-dihydroxybenzoyl)-3-(3-hydroxypropyl)-1-ureido)-2-phenylacetamido)penicillanic acid;AO 1100;AO 1100, sodium salt, (2S-(2alpha,5alpha,6beta(S*)))-isomer;AO-1100;AO-1100;81819-61-6;AO 1100;SCHEMBL11097080;DTXSID601002249;112421-25-7;6-((((((3,4-Dihydroxybenzoyl)(3-hydroxypropyl)amino)carbonyl)amino)phenylacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid (2S-(2alpha,5alpha,6beta(S*)))-;6-(2-(3-(3,4-Dihydroxybenzoyl)-3-(3-hydroxypropyl)-1-ureido)-2-phenylacetamido)penicillanic acid;4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((((((3,4-dihydroxybenzoyl)(3-hydroxypropyl)amino)carbonyl)amino)phenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))-;6-{[2-({[(3,4-Dihydroxybenzoyl)(3-hydroxypropyl)amino](hydroxy)methylidene}amino)-1-hydroxy-2-phenylethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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CAS No:
(2S,5R,6R)-6-[[2-[[(3,4-dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Basic Attributes
586.6 g/mol
586.17334972 g/mol
Drug Information
6-(2-(3-(3,4-dihydroxybenzoyl)-3-(3-hydroxypropyl)-1-ureido)-2-phenylacetamido)penicillanic acid
Computed Properties
Molecular Weight:586.6
XLogP3:1.9
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:9
Exact Mass:586.17334972
Monoisotopic Mass:586.17334972
Topological Polar Surface Area:222
Heavy Atom Count:41
Complexity:1040
Defined Atom Stereocenter Count:3
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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